Gaussian 09 GINC-KIMIK2119 CBGUSER 000006798 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 628.8635100000004 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,15,14,12,10,11,20,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:35IIIO1O1OO1NNC3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;s2s11s13;s3s10s13;s4s8;s5s9;s16;s17;s6s7s13;s18;s19;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19867.inp" -scrdir="/scratch/" chk=000006798.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 13 16 17 18 18 18 19 19 19 21 21 21 22 22 22 12 14 15 16 17 20 35 20 10 16 23 11 17 24 12 15 12 14 14 15 20 18 19 21 25 26 22 27 28 29 30 31 32 33 34 2.1307 2.1301 2.13 1.2265 1.2266 1.3576 0.981 1.2299 1.4025 1.3998 1.0176 1.4024 1.3998 1.0175 1.395 1.3948 1.395 1.3949 1.395 1.3948 1.4638 1.5215 1.5214 1.5181 1.0959 1.0959 1.5182 1.0959 1.096 1.095 1.0943 1.095 1.095 1.0943 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 20 10 10 16 11 11 17 8 8 12 9 9 12 1 1 10 14 14 15 2 2 11 3 3 10 4 4 8 5 5 9 16 16 16 21 21 25 17 17 17 22 22 27 6 6 7 18 18 18 29 29 30 19 19 19 32 32 33 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 16 23 23 17 24 24 12 15 15 12 14 14 10 11 11 15 20 20 11 13 13 10 13 13 8 18 18 9 19 19 21 25 26 25 26 26 22 27 28 27 28 28 7 13 13 29 30 31 30 31 31 32 33 34 33 34 34 111.9023 127.9702 114.4231 117.6015 127.9709 114.425 117.5925 119.9813 120.0122 120.0065 119.9825 120.0229 119.9946 120.0005 120.0047 119.9948 120.0024 120.0015 119.9961 119.9438 120.0539 120.0023 119.941 120.0596 119.9994 127.0246 122.0278 110.9475 127.0211 122.0293 110.9495 112.7429 108.3889 108.4771 109.5751 109.5021 108.037 112.7507 108.3932 108.4816 109.5683 109.4956 108.0332 122.8288 112.1088 125.0624 111.0246 110.3832 111.0433 108.2213 107.8577 108.1992 111.027 110.3849 111.0315 108.2263 107.8493 108.2109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 35 35 16 16 23 23 10 10 23 23 17 17 24 24 11 11 24 24 8 8 15 15 8 8 12 12 9 9 14 14 9 9 12 12 15 15 20 20 14 14 20 20 14 14 15 15 4 4 4 8 8 8 5 5 5 9 9 9 16 16 16 25 25 25 26 26 26 17 17 17 27 27 27 28 28 28 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 7 13 12 15 12 15 4 18 4 18 12 14 12 14 5 19 5 19 1 11 1 11 3 13 3 13 1 10 1 10 2 13 2 13 2 11 2 11 3 10 3 10 6 7 6 7 21 25 26 21 25 26 22 27 28 22 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.0254 -179.9588 -89.9852 90.0176 89.1647 -90.8326 0.0247 179.9986 -179.1018 0.872 90.0151 -89.9748 -91.2635 88.7466 0.0097 179.9961 -178.6768 1.3096 0.0031 -179.9895 -179.9997 0.0077 0.0012 179.9905 -179.996 -0.0067 0.0155 -179.992 -179.9946 -0.0021 -0.0169 179.9853 179.9932 -0.0046 -179.9922 0.0057 -0.0139 179.9839 179.9893 0.0 0.011 -179.9782 89.9564 -89.9752 -90.0654 90.003 -1.4388 120.0405 -122.8874 178.5858 -59.9349 57.1372 -1.4364 120.0425 -122.885 178.5765 -59.9446 57.1278 -59.8485 -179.8604 60.1433 179.3475 59.3356 -60.6608 61.0166 -58.9953 -178.9917 -59.8309 -179.8517 60.1439 179.359 59.3383 -60.6662 61.0407 -58.9801 -178.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 60141 LenC2= 10475 LenP2D= 32826. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 2.60D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00200 0.00279 0.00304 0.00438 0.00826 0.01115 0.01703 0.01765 0.01837 0.01876 0.01944 0.02033 0.02049 0.02151 0.02227 0.02247 0.02313 0.02545 0.03065 0.03155 0.03740 0.03912 0.04336 0.04504 0.05423 0.05484 0.05509 0.05648 0.05673 0.05791 0.05853 0.09238 0.09380 0.12903 0.12923 0.12952 0.13136 0.13257 0.14975 0.15715 0.15861 0.15956 0.15987 0.16018 0.16109 0.16249 0.16309 0.17744 0.21067 0.22062 0.22772 0.24138 0.24632 0.24925 0.24963 0.24990 0.25013 0.25168 0.25200 0.25577 0.25705 0.25987 0.26822 0.27334 0.30222 0.30369 0.30702 0.32416 0.32738 0.34127 0.34176 0.34212 0.34228 0.34260 0.34274 0.34304 0.34341 0.34573 0.34726 0.36120 0.39204 0.43619 0.44409 0.44786 0.44839 0.45019 0.45582 0.46100 0.46852 0.47171 0.48578 0.49513 0.51219 0.51526 0.56592 0.88607 0.92569 0.95215 RFO step: Lambda=-7.19380675D-08. 1 2 3 0.00148429 0.00000154 0.00000000 0.00000105 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 4.05314 4.06302 4.04409 2.37668 2.37710 2.62936 1.88382 2.35879 2.68537 2.67058 1.93504 2.69190 2.66564 1.93420 2.69343 2.68897 2.68340 2.68827 2.67004 2.67672 2.85341 2.89369 2.89690 2.91442 2.09312 2.09630 2.91430 2.09619 2.09243 2.08361 2.08648 2.08662 2.08680 2.08637 2.08358 1.91466 2.16448 2.04410 2.04146 2.16450 2.04663 2.05022 2.10071 2.11946 2.06225 2.12391 2.10086 2.05840 2.07098 2.08392 2.12750 2.08158 2.09774 2.10270 2.07159 2.09053 2.12102 2.09546 2.07287 2.11190 2.13507 2.15912 1.98847 2.13350 2.16000 1.98949 1.95327 1.93597 1.86271 1.93475 1.91399 1.85927 1.95294 1.86818 1.93134 1.91118 1.93268 1.86415 2.15701 1.93766 2.18847 1.91960 1.93172 1.93977 1.90003 1.87963 1.89179 1.93910 1.93216 1.91943 1.89179 1.87947 1.90061 -0.02274 3.12904 -2.05007 1.13450 0.80882 -2.28979 -0.05528 3.11984 -2.91456 0.26055 1.22381 -1.92476 -2.14693 0.98768 -0.09309 3.02806 -3.00510 0.11605 -0.09029 3.09403 3.00970 -0.08916 0.12436 -3.10069 -2.97517 0.08297 0.06993 -3.11470 -3.06485 0.03371 0.04724 -3.10476 -3.10108 0.03011 3.09538 -0.03569 -0.09781 3.05430 3.03669 -0.02251 -0.05315 -3.11235 1.69256 -1.43862 -1.50126 1.65074 0.60093 2.77165 -1.49301 -2.57471 -0.40399 1.61453 -0.56700 1.52681 -2.73134 2.59539 -1.59398 0.43105 -0.90096 -3.00114 1.17893 -3.07236 1.11064 -0.99247 1.16271 -0.93747 -3.04058 -1.17782 3.00241 0.90134 3.03691 0.93396 -1.16711 0.98577 -1.11719 3.06493 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00005 -0.00003 -0.00002 -0.00007 0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00006 -0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00002 0.00006 -0.00001 -0.00003 0.00009 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00006 0.00008 0.00001 0.00026 -0.00012 -0.00016 -0.00005 0.00004 0.00002 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0.00052 0.00046 0.00048 0.00058 0.00040 0.00042 0.00052 0.00004 -0.00009 0.00000 0.00006 0.00000 0.00003 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00007 -0.00004 0.00001 -0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00008 -0.00007 -0.00004 0.00001 0.00003 0.00008 -0.00004 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 -0.00018 0.00003 0.00010 -0.00009 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00010 -0.00005 -0.00006 -0.00006 0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00012 0.00007 0.00004 -0.00004 0.00006 -0.00001 -0.00005 0.00003 0.00002 -0.00004 -0.00004 0.00008 0.00012 -0.00001 -0.00003 -0.00001 0.00002 -0.00009 -0.00009 0.00011 0.00013 -0.00017 -0.00004 0.00008 0.00002 0.00006 -0.00007 0.00002 -0.00004 0.00000 0.00003 -0.00002 0.00002 0.00006 -0.00006 -0.00003 -0.00001 0.00003 0.00000 0.00004 0.00004 0.00022 0.00031 0.00007 0.00016 -0.00004 0.00006 0.00013 0.00023 0.00004 0.00032 -0.00025 0.00003 -0.00021 -0.00014 0.00007 0.00014 0.00003 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-0.00004 -0.00004 0.00007 0.00000 -0.00015 0.00016 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00022 0.00017 0.00019 -0.00028 -0.00001 0.00016 0.00002 0.00005 -0.00007 -0.00001 -0.00001 -0.00005 0.00005 -0.00003 0.00005 0.00004 -0.00011 -0.00005 0.00002 0.00015 -0.00003 -0.00019 -0.00010 0.00039 0.00034 0.00033 0.00028 -0.00041 -0.00013 -0.00035 -0.00007 0.00043 0.00038 0.00006 0.00001 0.00059 0.00083 0.00095 0.00119 0.00005 0.00017 0.00010 0.00021 -0.00002 -0.00012 -0.00007 -0.00017 -0.00007 -0.00019 -0.00002 -0.00014 0.00021 0.00008 0.00016 0.00003 -0.00012 0.00001 -0.00034 -0.00020 -0.00005 0.00006 0.00016 0.00027 0.00055 0.00064 0.00034 0.00042 -0.00067 -0.00068 -0.00065 -0.00096 -0.00096 -0.00094 -0.00256 -0.00292 -0.00253 -0.00281 -0.00317 -0.00278 -0.00111 -0.00116 -0.00118 -0.00111 -0.00116 -0.00118 -0.00113 -0.00118 -0.00120 0.00113 0.00116 0.00130 0.00122 0.00125 0.00140 0.00120 0.00123 0.00138 4.05312 4.06293 4.04410 2.37673 2.37714 2.62935 1.88383 2.35878 2.68542 2.67050 1.93502 2.69178 2.66563 1.93424 2.69340 2.68894 2.68344 2.68822 2.67004 2.67675 2.85345 2.89367 2.89684 2.91444 2.09312 2.09631 2.91448 2.09615 2.09239 2.08360 2.08647 2.08662 2.08677 2.08639 2.08357 1.91466 2.16424 2.04420 2.04158 2.16467 2.04656 2.05006 2.10066 2.11949 2.06226 2.12394 2.10085 2.05837 2.07083 2.08405 2.12752 2.08158 2.09778 2.10265 2.07157 2.09053 2.12103 2.09543 2.07292 2.11188 2.13504 2.15908 1.98854 2.13350 2.15985 1.98964 1.95322 1.93600 1.86272 1.93476 1.91399 1.85928 1.95272 1.86836 1.93152 1.91091 1.93267 1.86432 2.15703 1.93771 2.18840 1.91959 1.93171 1.93972 1.90008 1.87960 1.89184 1.93913 1.93204 1.91938 1.89181 1.87963 1.90058 -0.02293 3.12894 -2.04968 1.13484 0.80915 -2.28951 -0.05569 3.11970 -2.91491 0.26048 1.22424 -1.92438 -2.14687 0.98770 -0.09250 3.02889 -3.00415 0.11724 -0.09024 3.09419 3.00980 -0.08895 0.12434 -3.10081 -2.97523 0.08280 0.06986 -3.11489 -3.06487 0.03357 0.04745 -3.10469 -3.10091 0.03014 3.09526 -0.03568 -0.09815 3.05410 3.03664 -0.02245 -0.05299 -3.11208 1.69312 -1.43798 -1.50092 1.65116 0.60026 2.77097 -1.49366 -2.57567 -0.40495 1.61360 -0.56956 1.52390 -2.73387 2.59258 -1.59715 0.42827 -0.90207 -3.00230 1.17775 -3.07347 1.10948 -0.99365 1.16158 -0.93865 -3.04179 -1.17670 3.00356 0.90264 3.03814 0.93521 -1.16571 0.98697 -1.11595 3.06631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.006154 0.001484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641576e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 13 13 13 16 17 18 18 18 19 19 19 21 21 21 22 22 22 12 14 15 16 17 20 35 20 10 16 23 11 17 24 12 15 12 14 14 15 20 18 19 21 25 26 22 27 28 29 30 31 32 33 34 2.1448 2.1501 2.14 1.2577 1.2579 1.3914 0.9969 1.2482 1.421 1.4132 1.024 1.4245 1.4106 1.0235 1.4253 1.4229 1.42 1.4226 1.4129 1.4165 1.51 1.5313 1.533 1.5422 1.1076 1.1093 1.5422 1.1093 1.1073 1.1026 1.1041 1.1042 1.1043 1.1041 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 20 10 10 16 11 11 17 8 8 12 9 9 12 1 1 10 14 14 15 2 2 11 3 3 10 4 4 8 5 5 9 16 16 16 21 21 25 17 17 17 22 22 27 6 6 7 18 18 18 29 29 30 19 19 19 32 32 33 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 35 16 23 23 17 24 24 12 15 15 12 14 14 10 11 11 15 20 20 11 13 13 10 13 13 8 18 18 9 19 19 21 25 26 25 26 26 22 27 28 27 28 28 7 13 13 29 30 31 30 31 31 32 33 34 33 34 34 109.7017 124.0157 117.1183 116.967 124.0167 117.2634 117.469 120.3619 121.4359 118.158 121.6909 120.3705 117.9374 118.6585 119.3999 121.8968 119.2658 120.1914 120.476 118.6933 119.7787 121.5253 120.0612 118.7667 121.0031 122.3306 123.7084 113.9311 122.2408 123.7588 113.9893 111.914 110.923 106.7254 110.8527 109.6637 106.5284 111.8952 107.0389 110.6575 109.5027 110.7346 106.8082 123.5877 111.0196 125.3899 109.9848 110.6796 111.1405 108.864 107.695 108.3916 111.1021 110.7044 109.9751 108.3915 107.6859 108.897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 35 35 16 16 23 23 10 10 23 23 17 17 24 24 11 11 24 24 8 8 15 15 8 8 12 12 9 9 14 14 9 9 12 12 15 15 20 20 14 14 20 20 14 14 15 15 4 4 4 8 8 8 5 5 5 9 9 9 16 16 16 25 25 25 26 26 26 17 17 17 27 27 27 28 28 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 10 10 10 10 16 16 16 16 11 11 11 11 17 17 17 17 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 7 13 12 15 12 15 4 18 4 18 12 14 12 14 5 19 5 19 1 11 1 11 3 13 3 13 1 10 1 10 2 13 2 13 2 11 2 11 3 10 3 10 6 7 6 7 21 25 26 21 25 26 22 27 28 22 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -1.3027 179.2809 -117.4605 65.0021 46.3419 -131.1954 -3.167 178.7534 -166.9919 14.9286 70.1192 -110.2806 -123.01 56.5902 -5.3335 173.4952 -172.1794 6.6493 -5.1734 177.2747 172.4433 -5.1086 7.1253 -177.6563 -170.4645 4.7538 4.0068 -178.4589 -175.6027 1.9316 2.7064 -177.8898 -177.6787 1.7251 177.3524 -2.0451 -5.6042 174.9983 173.9893 -1.2898 -3.0455 -178.3246 96.9768 -82.4269 -86.0159 94.5804 34.4309 158.8039 -85.5435 -147.5198 -23.1469 92.5058 -32.4867 87.4799 -156.4945 148.7049 -91.3285 24.6971 -51.6211 -171.9527 67.5479 -176.0333 63.6351 -56.8642 66.6183 -53.7133 -174.2126 -67.4843 172.0253 51.6429 174.0023 53.5119 -66.8705 56.4803 -64.0101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628.8635100000004 AuxInfo=1/0/N:21,22,18,19,16,17,13,15,14,12,10,11,20,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:35IIIO1O1OO1NNC3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;s2s11s13;s3s10s13;s4s8;s5s9;s16;s17;s6s7s13;s18;s19;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.105119 0.000000 6.104806 6.107431 0.000000 4.127865 7.237462 4.128314 0.000000 4.129644 4.127304 7.237045 5.786235 0.000000 7.009309 3.672830 3.674646 5.903977 5.901659 0.000000 7.161752 3.687001 3.687165 6.830158 6.829207 2.272976 0.000000 3.223431 6.322228 3.221885 2.351914 5.793883 5.495061 5.614348 0.000000 3.223565 3.222294 6.322342 5.793154 2.351944 5.494272 5.614673 4.844823 0.000000 3.075415 4.919765 3.073801 3.003890 4.796298 4.425543 4.543186 1.402463 3.697608 0.000000 3.075482 3.073940 4.919932 4.796086 3.003861 4.425146 4.543378 3.697650 1.402410 2.416112 0.000000 2.130704 4.391291 4.391241 3.698668 3.699226 4.927987 5.061125 2.422427 2.422403 1.394975 1.394983 0.000000 4.920512 3.075613 3.075487 4.796618 4.796077 2.341310 2.392461 3.697604 3.697924 2.415838 2.416126 2.789808 0.000000 4.392500 2.130071 4.392386 5.259830 3.698983 3.190646 3.270547 4.192157 2.422818 2.789694 1.394893 2.416038 1.394976 0.000000 4.392459 4.392315 2.130030 3.699607 5.259560 3.191322 3.270490 2.422668 4.192313 1.394817 2.789903 2.416110 1.394761 2.416012 0.000000 3.758769 7.267865 3.757988 1.226533 6.178350 6.091501 6.602695 1.399797 5.714571 2.518335 4.653067 3.382793 4.653252 5.172552 3.383333 0.000000 3.759578 3.757978 7.267768 6.177693 1.226581 6.090055 6.602602 5.714843 1.399823 4.653115 2.518318 3.383004 4.653280 3.383229 5.172543 6.336333 0.000000 4.579786 8.663431 4.579008 2.408084 7.553063 7.423658 7.737094 2.407776 6.978629 3.776344 5.971366 4.624999 5.971560 6.541484 4.625527 1.521534 7.643980 0.000000 4.580284 4.579191 8.663311 7.551911 2.407990 7.422114 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9.750822 9.556967 1.781873 1.790983 0.000000 4.450458 6.757003 9.808639 8.449459 3.182551 9.332276 9.564001 7.413958 3.929550 6.790065 5.105980 5.419763 7.537419 6.319327 7.731383 8.189452 2.875678 9.022814 2.196375 8.838354 9.464609 1.104289 7.311451 4.204897 8.652633 9.976636 3.103845 2.528367 9.922965 10.296328 8.706823 0.000000 6.020831 6.787771 10.829868 9.666325 3.959583 9.772556 10.044437 8.783626 4.608100 7.970026 5.937934 6.588476 8.242257 6.908427 8.700698 9.555851 3.502896 10.526980 2.191169 9.366732 10.959677 1.104060 8.795425 4.662373 10.247810 11.458906 2.485700 2.570040 11.313936 11.849233 10.212665 1.791016 0.000000 5.192360 6.383603 9.792035 8.253740 2.623880 8.819668 9.428661 7.680931 4.110008 6.949480 5.191808 5.676190 7.393284 6.185728 7.719942 8.260973 2.733176 9.242176 2.180772 8.577854 9.525782 1.102583 7.805177 4.548305 9.074898 10.214599 2.560502 3.102597 9.801868 10.443096 8.743276 1.781836 1.795310 0.000000 8.141560 4.325829 4.190241 6.066416 7.360263 0.996876 2.420221 6.454310 6.559479 5.429625 5.501474 6.005527 3.265210 4.163683 4.091604 6.713442 7.360513 8.117615 8.508728 1.965950 8.944537 9.793076 7.330984 6.823536 8.750118 8.110575 8.291376 8.799757 8.500785 9.907074 9.246494 10.232095 10.590934 9.690087 0.000000 0.1242018 0.1050250 0.0613795 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 60141 LenC2= 10471 LenP2D= 32699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 2.92D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -946.227711141113 -945.044084189357 1.183626951756 -946.078206334559 -1.034122145202 -946.600229561696 -0.522023227137 -946.667069711782 -0.066840150086 -946.701246307045 -0.034176595263 -946.709468409071 -0.008222102026 -946.711129679903 -0.001661270832 -946.711266548254 -0.000136868351 -946.711298204243 -0.000031655989 -946.711301010423 -0.000002806180 -946.711302287030 -0.000001276607 -946.711302432896 -0.000000145866 -946.711302484978 -0.000000052082 -946.711302487346 -0.000000002368 -946.711302487634 -0.000000000288 -946.711302487574 0.000000000060 -946.711302487636 -0.000000000062 -946.711302488 18 9.197299484925e+02 -5.527281729948e+03 1.995954196159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418859. IVT= 208109 IEndB= 208109 NGot= 2818572288 MDV= 2333965805 LenX= 2333965805 LenY= 2333903363 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.11807301e-02 7.05086392e-03 -2.15900268e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000073574 0.001139577 -0.000649797 0.003439118 -0.000352367 0.000037390 -0.003382024 -0.000328003 0.000032142 0.020834170 -0.004016866 0.039008549 -0.021039178 -0.003640414 0.038854775 0.000007731 0.011775508 0.024746072 -0.000099848 -0.023805525 -0.024632327 -0.007843505 0.002764309 -0.006926235 0.008082210 0.002314282 -0.006786149 -0.012926194 0.009257474 0.006324592 0.012993396 0.009037165 0.006308255 0.000126446 0.008523490 -0.001640037 0.000114810 0.000767628 0.003176469 0.003957253 -0.008877559 0.001824692 -0.004300817 -0.008723118 0.001849186 -0.017194111 0.003023112 -0.032993655 0.017135020 0.002867464 -0.032850602 -0.002470822 0.000783399 -0.001485882 0.002289518 0.001267557 -0.001682249 0.000076477 -0.006292634 0.002883836 -0.002732251 0.002607931 0.003774985 0.002798713 0.002478117 0.003828763 -0.006621575 0.002920557 -0.003308091 0.006431118 0.003220646 -0.003444891 0.001386460 0.003754965 -0.007813271 -0.003533092 -0.005061565 -0.006068255 0.003905682 -0.005294110 -0.005724291 -0.001237674 0.003186367 -0.007942333 -0.000891861 -0.002582203 0.004547555 -0.005815352 0.002776455 -0.002989303 0.002494914 0.003122915 0.003427431 -0.002603721 0.003284547 0.003188346 0.005788062 0.002752626 -0.002968027 0.000796369 -0.002354182 0.004669676 -0.000039016 -0.012297547 0.001422682 0.039008549 0.010084842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.730522444906 -946.730538174157 -0.000015729252 -946.730538053365 0.000000120792 -946.730538214414 -0.000000161048 -946.730538231658 -0.000000017244 -946.730538233388 -0.000000001730 -946.730538233694 -0.000000000306 -946.730538233710 -0.000000000016 -946.730538233715 -0.000000000005 -946.730538234 9 9.185038452266e+02 -5.497719203536e+03 1.982006071780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=492418859. IVT= 208109 IEndB= 208109 NGot= 2818572288 MDV= 2333965805 LenX= 2333965805 LenY= 2333903363 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31125 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826674 -18.787082 -18.747630 -18.746242 -14.052460 -14.050918 -10.062242 -10.016713 -10.014762 -9.994942 -9.994655 -9.990525 -9.988772 -9.988496 -9.968758 -9.920798 -9.918652 -9.891729 -9.888893 -1.035642 -0.964357 -0.962773 -0.956037 -0.886035 -0.874674 -0.817829 -0.749788 -0.738496 -0.710640 -0.708297 -0.674658 -0.663125 -0.657077 -0.617795 -0.604684 -0.601711 -0.563413 -0.561457 -0.545641 -0.534510 -0.522993 -0.484530 -0.472937 -0.460076 -0.443008 -0.439957 -0.427480 -0.421105 -0.415902 -0.411714 -0.398450 -0.384481 -0.366768 -0.365402 -0.363078 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5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03828 0.96986 1.07557 0.71730 1.02626 0.82227 0.33320 0.78847 0.04031 0.01544 0.02842 1.03786 0.96719 0.80668 0.96824 1.04899 0.44937 0.66992 0.82094 0.01803 0.02617 0.02464 1.03836 0.96966 0.77377 0.98349 1.06533 0.40396 0.68335 0.82814 0.01711 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0.79432 0.27186 0.83681 0.79527 0.82133 0.09190 0.11522 0.05207 1.17462 0.81407 0.79393 0.26721 0.89447 0.76905 0.78974 0.06680 0.09394 0.08999 1.17426 0.81421 0.72512 0.65015 0.88840 0.88971 0.90038 0.15983 0.14109 0.15588 1.17426 0.81422 0.72496 0.65003 0.86219 0.89446 0.92231 0.13812 0.12766 0.19147 1.17461 0.81380 0.80004 0.31506 0.72739 0.91780 0.79832 0.23671 0.16054 0.08615 1.17424 0.81441 0.72531 0.68372 0.91629 0.90798 0.88420 0.21171 0.19622 0.15097 1.17424 0.81441 0.72526 0.68757 0.92387 0.84899 0.93531 0.20508 0.12056 0.23196 0.48819 0.19989 0.48941 0.18735 0.51371 0.27402 0.50663 0.24394 0.50679 0.24520 0.51308 0.27056 0.50681 0.23819 0.51087 0.27403 0.50982 0.26563 0.51043 0.26562 0.51080 0.27365 0.50677 0.23786 0.47074 0.13645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I I O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.144628 0.161984 0.178108 -0.203974 -0.207556 -0.361190 -0.179220 -0.510777 -0.517335 0.834883 0.813195 -0.766926 0.702731 -0.793414 -0.755995 0.232522 0.246184 -0.499034 -0.499683 -0.030424 -0.665043 -0.667242 0.311925 0.323248 0.212271 0.249438 0.248010 0.216366 0.254996 0.215095 0.224549 0.223955 0.215554 0.255367 0.392806 0.00000 5.70464929e-01 4.74316607e-01 -1.62006493e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4500 1.2056 -4.1178 4.5290 -142.1269 -163.6519 -178.9247 -4.6398 2.6809 -17.8496 19.4409 -2.0840 -17.3569 -4.6398 2.6809 -17.8496 44.0756 72.4942 91.2429 -23.3279 47.8992 -7.7415 8.6528 31.8413 79.4438 -2.4552 -7204.4779 -5586.6542 -903.3155 -143.4710 67.7494 -94.8753 -321.4279 5.1034 51.8350 -2112.7955 -1521.3980 -1126.4538 2.3751 -9.2811 -60.1322 0 -946.7305382 6.539E-9 2.024E-5 14.4538368,-1.5494096,-12.9044272,-3.449592,1.9931842,-13.2707246 C01[X(C13H13I3N2O4)] 0.5704649 0.4743166 -1.6200649 @ -0.000031231 -0.000000577 -0.000007183 -0.000006872 0.000010815 0.000001201 0.000000340 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-0.000002643 0.000003110 -0.000001274 -0.000001698 0.000002045 -0.000005157 0.000004126 0.000001707 -0.000009611 0.000012856 0.000005968 -0.000003628 -0.000001706 0.000012479 -0.000004086 0.000005041 -0.000000787 0.000001029 -0.000005446 628.8635100000004 AuxInfo=1/0/N:21,22,18,19,16,17,13,15,14,12,10,11,20,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:35IIIO1O1OO1NNC3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;s2s11s13;s3s10s13;s4s8;s5s9;s16;s17;s6s7s13;s18;s19;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000006798 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H13I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 628.8635100000004 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,13,15,14,12,10,11,20,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:35IIIO1O1OO1NNC3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;s2s11s13;s3s10s13;s4s8;s5s9;s16;s17;s6s7s13;s18;s19;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10236.inp" -scrdir="/scratch/" chk=000006798-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000518 0.000118 0.119661 0.029032 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.209117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1650.4787354999 249 565 249 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628.8635100000004 AuxInfo=1/0/N:21,22,18,19,16,17,13,15,14,12,10,11,20,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:35IIIO1O1OO1NNC3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;s2s11s13;s3s10s13;s4s8;s5s9;s16;s17;s6s7s13;s18;s19;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.158416 0.000000 6.143375 6.143198 0.000000 4.915933 7.028612 3.409777 0.000000 3.472918 4.658538 7.185667 5.784739 0.000000 7.177260 3.797853 3.664890 5.240895 6.429236 0.000000 7.198638 3.688114 3.761740 6.305046 7.129922 2.327150 0.000000 3.242217 6.408532 3.303956 2.340945 5.269994 5.571770 5.790666 0.000000 3.289139 3.243137 6.404717 6.141407 2.337799 5.695316 5.643805 4.952635 0.000000 3.092570 4.988815 3.107302 2.883745 4.432527 4.505803 4.670878 1.421037 3.794831 0.000000 3.099500 3.095721 4.982536 4.942310 2.882826 4.589956 4.593375 3.779486 1.424494 2.487309 0.000000 2.144827 4.426559 4.430992 3.946061 3.278733 5.050921 5.124331 2.469483 2.484119 1.425300 1.419995 0.000000 4.968228 3.104293 3.082812 4.370106 4.916007 2.392307 2.453794 3.776122 3.771323 2.471328 2.474270 2.827319 0.000000 4.428313 2.150060 4.413460 5.084631 3.872422 3.310566 3.295904 4.260949 2.470223 2.840284 1.422573 2.435757 1.412923 0.000000 4.423299 4.436840 2.140043 3.219325 5.141934 3.224242 3.381422 2.480582 4.273933 1.422940 2.849634 2.443439 1.416460 2.441205 0.000000 4.221826 7.263941 3.488482 1.257685 5.853012 5.865377 6.506231 1.413211 5.983214 2.502677 4.812644 3.579125 4.540645 5.173885 3.220060 0.000000 3.526848 4.054985 7.338676 6.469764 1.257906 6.473073 6.796163 5.583747 1.410594 4.585670 2.503437 3.259660 4.789568 3.531287 5.208651 6.412244 0.000000 4.906408 8.732630 4.529141 2.462547 7.010668 7.313485 7.834827 2.469325 7.216038 3.827239 6.134913 4.795416 5.989028 6.613345 4.618698 1.531272 7.592200 0.000000 4.624210 4.715810 8.776131 7.995181 2.464848 7.688029 7.859858 7.030392 2.469433 6.043895 3.828177 4.672251 6.091895 4.736063 6.636451 7.904478 1.532973 9.027603 0.000000 6.472820 3.291847 3.264206 5.289617 6.181793 1.391396 1.248218 5.021194 5.000953 3.853904 3.851056 4.335376 1.509961 2.534192 2.540835 5.621380 6.016005 7.038462 7.202819 0.000000 5.740803 9.660086 5.678351 2.922241 7.451683 8.142048 8.987773 3.743924 8.087159 4.973833 7.099095 5.809840 7.049001 7.613212 5.755397 2.546776 8.230671 1.542243 9.646753 8.077948 0.000000 4.998074 6.189655 9.822239 8.573183 2.914858 8.933865 9.268201 7.708897 3.748452 6.927207 5.002611 5.561296 7.336157 6.051025 7.706639 8.456923 2.547851 9.430654 1.542184 8.530827 9.866080 0.000000 2.907684 6.952197 4.053816 3.218019 5.573347 6.457271 6.428861 1.023980 5.151558 2.096294 4.139497 2.756517 4.490202 4.820764 3.267838 2.087619 5.791740 2.562599 7.142271 5.774194 3.911783 7.740057 0.000000 3.973683 3.098357 6.892566 7.007697 3.223818 6.043747 5.661439 5.672170 1.023535 4.480246 2.100617 3.232887 4.156763 2.816044 4.818375 6.800097 2.090299 8.014350 2.557241 5.220969 8.973186 3.984116 5.801907 0.000000 4.426352 8.926356 5.107586 3.327602 6.989772 7.913734 8.203539 2.555707 7.091264 3.961561 6.128723 4.721705 6.313285 6.786487 4.965459 2.187013 7.477834 1.107631 8.832195 7.476241 2.195793 9.172076 2.198408 7.839564 0.000000 5.743009 9.147493 4.235146 2.923239 7.900635 7.395869 7.791370 2.965106 7.899700 4.279334 6.720833 5.424928 6.226905 7.033598 4.817234 2.133792 8.409925 1.109314 9.862856 7.105664 2.181851 10.365080 3.072224 8.636363 1.776665 0.000000 5.557186 4.371996 9.089244 8.450973 2.942674 7.542753 7.810432 7.672581 2.959945 6.574209 4.237237 5.282108 6.234605 4.855998 6.969981 8.496795 2.139390 9.717108 1.109255 7.169845 10.315138 2.179679 7.895288 2.933933 9.617039 10.522688 0.000000 4.718410 4.820385 8.949237 8.474976 3.321517 8.009528 7.856758 7.237853 2.558044 6.240732 3.979186 4.841898 6.262604 4.889726 6.825531 8.258191 2.184871 9.340572 1.107264 7.351708 10.092765 2.193966 7.243569 2.253812 9.055179 10.122691 1.779555 0.000000 6.355557 9.611318 5.482266 2.627687 7.641467 7.751209 8.820231 4.109372 8.352701 5.178457 7.296093 6.115542 6.973895 7.641997 5.737470 2.732577 8.482831 2.180960 9.941679 7.863260 1.102600 10.217395 4.513252 9.262117 3.104306 2.561394 10.512539 10.458784 0.000000 6.526170 10.702910 6.449234 3.962843 8.454930 9.134039 9.894045 4.604589 9.062321 5.918038 8.090722 6.760294 8.036598 8.629241 6.702132 3.501361 9.215451 2.190949 10.601243 9.039768 1.104116 10.765192 4.614417 9.925623 2.569255 2.489188 11.312174 11.011794 1.795000 0.000000 5.294056 9.548515 6.269131 3.202798 6.845551 8.384492 9.305336 3.919036 7.728445 5.038137 6.890966 5.627481 7.183441 7.555220 5.983015 2.875986 7.701940 2.196838 9.056710 8.328796 1.104191 9.134043 4.035453 8.654241 2.533321 3.105812 9.750822 9.556966 1.781873 1.790984 0.000000 4.450457 6.757004 9.808640 8.449460 3.182551 9.332276 9.564002 7.413959 3.929550 6.790065 5.105980 5.419762 7.537419 6.319327 7.731384 8.189452 2.875678 9.022814 2.196375 8.838354 9.464609 1.104289 7.311451 4.204897 8.652633 9.976637 3.103846 2.528368 9.922965 10.296328 8.706822 0.000000 6.020830 6.787771 10.829868 9.666325 3.959583 9.772556 10.044437 8.783626 4.608100 7.970026 5.937933 6.588476 8.242256 6.908427 8.700697 9.555851 3.502895 10.526980 2.191169 9.366731 10.959677 1.104059 8.795425 4.662373 10.247810 11.458906 2.485700 2.570041 11.313935 11.849233 10.212664 1.791016 0.000000 5.192360 6.383603 9.792035 8.253740 2.623880 8.819668 9.428661 7.680931 4.110008 6.949480 5.191807 5.676189 7.393283 6.185727 7.719942 8.260973 2.733175 9.242175 2.180772 8.577854 9.525782 1.102583 7.805177 4.548305 9.074898 10.214599 2.560502 3.102597 9.801868 10.443095 8.743275 1.781836 1.795310 0.000000 8.141559 4.325829 4.190241 6.066415 7.360263 0.996876 2.420220 6.454310 6.559478 5.429624 5.501473 6.005527 3.265209 4.163683 4.091603 6.713441 7.360513 8.117615 8.508729 1.965950 8.944537 9.793076 7.330983 6.823536 8.750118 8.110574 8.291375 8.799757 8.500785 9.907073 9.246494 10.232096 10.590934 9.690086 0.000000 C13H13I3N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628.8635100000004 AuxInfo=1/0/N:21,22,18,19,16,17,13,15,14,12,10,11,20,3,2,1,8,9,4,5,6,7/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,22.1/rA:35IIIO1O1OO1NNC3C3C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s1s10s11;;s2s11s13;s3s10s13;s4s8;s5s9;s16;s17;s6s7s13;s18;s19;s8;s9;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1242018 0.1050250 0.0613795 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12090 NPrTT= 60141 LenC2= 10471 LenP2D= 32699. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 2.92D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -946.258116633670 -944.962178576053 1.295938057617 -946.023110344884 -1.060931768830 -946.613508468872 -0.590398123988 -946.683510908113 -0.070002439241 -946.718904046422 -0.035393138309 -946.728192689860 -0.009288643438 -946.730175826033 -0.001983136173 -946.730423144973 -0.000247318940 -946.730507773631 -0.000084628658 -946.730517321661 -0.000009548030 -946.730519884563 -0.000002562901 -946.730520364349 -0.000000479786 -946.730520453221 -0.000000088872 -946.730520459667 -0.000000006446 -946.730520460112 -0.000000000445 -946.730520460109 0.000000000003 -946.730520460154 -0.000000000045 -946.730520460 18 9.185043656397e+02 -5.497721343839e+03 1.982007722239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 208015 IEndB= 208015 NGot= 402653184 MDV= 402524060 LenX= 402524060 LenY= 402461618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652581 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 5.69D+02 9.35D+00. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.45D+02 1.88D+00. 105 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.88D-01 1.17D-01. 105 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.13D-04 2.30D-03. 90 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.40D-07 6.73D-05. 17 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.43D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 9.15D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.764 -2.768 297.237 -0.484 -5.264 140.973 530.072 -5.425 515.686 -10.467 -13.768 286.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4768.200S 2017-04-14T11:12:32.000+02:00 -18.82666 -18.78707 -18.74762 -18.74623 -14.05246 -14.05090 -10.06223 -10.01671 -10.01475 -9.99492 -9.99463 -9.99051 -9.98874 -9.98848 -9.96874 -9.92080 -9.91865 -9.89173 -9.88890 -1.03563 -0.96435 -0.96276 -0.95602 -0.88602 -0.87466 -0.81781 -0.74977 -0.73848 -0.71064 -0.70829 -0.67463 -0.66311 -0.65706 -0.61778 -0.60467 -0.60170 -0.56340 -0.56144 -0.54563 -0.53450 -0.52298 -0.48451 -0.47293 -0.46006 -0.44300 -0.43995 -0.42747 -0.42110 -0.41590 -0.41169 -0.39843 -0.38446 -0.36676 -0.36540 -0.36307 -0.35908 -0.35751 -0.34943 -0.34185 -0.33646 -0.33005 -0.32410 -0.32224 -0.31131 -0.30831 -0.30316 -0.30158 -0.29005 -0.26614 -0.25986 -0.25587 -0.25094 -0.24692 -0.24597 -0.23864 -0.22634 -0.22447 -0.21559 -0.21267 -0.11429 -0.08730 -0.08404 -0.07900 -0.07377 -0.06601 -0.03705 -0.03377 0.00376 0.00445 0.02149 0.03100 0.03606 0.03933 0.04259 0.04591 0.05118 0.05964 0.06315 0.08208 0.08855 0.10295 0.11864 0.12087 0.12445 0.12559 0.13942 0.14405 0.15609 0.16140 0.16550 0.16840 0.17288 0.17528 0.17639 0.18384 0.19050 0.19265 0.19485 0.20340 0.21047 0.21464 0.22443 0.23593 0.24559 0.25033 0.25638 0.26623 0.27206 0.27764 0.28014 0.28892 0.29113 0.30507 0.30768 0.31340 0.32130 0.32979 0.33080 0.34195 0.35150 0.35878 0.36061 0.36721 0.37503 0.37893 0.38282 0.39453 0.39664 0.40804 0.41441 0.42193 0.43179 0.43360 0.44475 0.45296 0.45694 0.46059 0.46914 0.48693 0.49244 0.50975 0.51234 0.52138 0.53563 0.54252 0.55874 0.57267 0.59599 0.60686 0.60994 0.62348 0.63144 0.63532 0.65723 0.66057 0.67544 0.69367 0.71476 0.72437 0.74990 0.76683 0.78828 0.79214 0.80449 0.80917 0.82432 0.83012 0.83891 0.84586 0.85393 0.87228 0.88080 0.88530 0.91079 0.91486 0.91961 0.93825 0.95442 0.96458 0.96905 1.00519 1.03675 1.04662 1.05512 1.07941 1.08052 1.08632 1.09191 1.09683 1.10324 1.11705 1.13131 1.13781 1.16580 1.16921 1.24576 1.30297 1.31024 1.31863 1.32730 1.35354 1.46207 1.50709 1.58782 1.64191 1.69883 1.71208 12.95888 13.94795 14.12442 22.25042 22.41565 22.41909 22.47985 22.52774 22.54719 22.56626 22.57044 22.63427 22.63756 22.64765 22.66339 22.80479 31.49204 31.51976 41.43316 41.50262 41.55833 41.56088 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I I O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.144292 0.162358 0.178450 -0.204040 -0.207602 -0.361192 -0.179192 -0.510951 -0.517392 0.835410 0.813421 -0.766503 0.702830 -0.794166 -0.756744 0.232753 0.246335 -0.498997 -0.499756 -0.030591 -0.665131 -0.667190 0.311907 0.323214 0.212267 0.249433 0.248032 0.216383 0.255024 0.215102 0.224580 0.223943 0.215551 0.255359 0.392804 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I I I O O O O N N C C C C C C C C C C C C C 0.144292 0.162358 0.178450 -0.204040 -0.207602 0.031612 -0.179192 -0.199044 -0.194178 0.835410 0.813421 -0.766503 0.702830 -0.794166 -0.756744 0.232753 0.246335 -0.037297 -0.035341 -0.030591 0.029574 0.027662 0.00000 6.20584006e-01 5.44562426e-01 -1.57908222e+00 3.23764356e+02 -2.76797514e+00 2.97236666e+02 -4.84390054e-01 -5.26388062e+00 1.40972637e+02 -7.2176 -2.3379 0.0004 0.0006 0.0007 3.5934 14.4289 23.2996 24.6160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8451 23.2322 24.5638 32.4350 41.7680 50.6019 59.4459 62.2377 63.1622 70.8912 84.4580 97.6737 103.6893 112.4611 125.9438 154.0122 163.5991 186.2461 188.7235 201.4905 209.1981 234.4261 254.8833 268.0823 283.1300 312.3717 322.9781 361.0195 397.7440 417.2012 466.6430 501.4184 521.6309 533.8695 542.6652 556.7028 605.6749 610.1636 627.9628 643.8394 650.7330 660.7935 705.3655 711.6756 738.3101 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